tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate

C39H50N4O2S — CID 143373404

IUPACtert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate
SMILESCNc1ccccc1C(C)(C)C/C=C/C1=C(/N=C2\SCCN2C(=O)OC(C)(C)C)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)CC1
InChIInChI=1S/C39H50N4O2S/c1-37(2,3)45-36(44)43-25-26-46-35(43)41-34-27(15-14-24-38(4,5)29-16-10-12-18-31(29)40-8)20-21-28(34)22-23-33-39(6,7)30-17-11-13-19-32(30)42(33)9/h10-19,22-23,40H,20-21,24-26H2,1-9H3/b15-14+,28-22+,33-23+,41-35-
InChIKeyDIKCDOWKQDNURZ-HNVXFCRISA-N
MW638.92 g/mol
LogP9.58
Rot. Bonds7

About tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate

tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate (PubChem CID 143373404) has the molecular formula C39H50N4O2S and a molecular weight of 638.92 g/mol. Its IUPAC name is tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate
PubChem CID143373404
Molecular FormulaC39H50N4O2S
Molecular Weight638.92 g/mol
Exact Mass638.37
IUPAC Nametert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate
SMILESCNc1ccccc1C(C)(C)C/C=C/C1=C(/N=C2\SCCN2C(=O)OC(C)(C)C)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)CC1
InChIInChI=1S/C39H50N4O2S/c1-37(2,3)45-36(44)43-25-26-46-35(43)41-34-27(15-14-24-38(4,5)29-16-10-12-18-31(29)40-8)20-21-28(34)22-23-33-39(6,7)30-17-11-13-19-32(30)42(33)9/h10-19,22-23,40H,20-21,24-26H2,1-9H3/b15-14+,28-22+,33-23+,41-35-
InChIKeyDIKCDOWKQDNURZ-HNVXFCRISA-N
XLogP9.58
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

N-methyl-2-[2-methyl-10-(1,3,3-trimethylindol-2-ylidene)deca-4,6,8-trien-2-yl]aniline
CID 123300574
[2-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-2-methylpent-4-en-2-yl]phenyl]-methylazanium
CID 143723588
4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
CID 143824222
tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate
CID 72538736
3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669416
2-(2-methoxyanilino)-N-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6277923
N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
CID 136608942
(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
(2E)-2-[(2E)-2-[2-methoxy-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 44669407
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate (CID 143373404) is tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate is CNc1ccccc1C(C)(C)C/C=C/C1=C(/N=C2\SCCN2C(=O)OC(C)(C)C)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)CC1.
What is the InChIKey of tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate?
The InChIKey is DIKCDOWKQDNURZ-HNVXFCRISA-N. The full InChI is InChI=1S/C39H50N4O2S/c1-37(2,3)45-36(44)43-25-26-46-35(43)41-34-27(15-14-24-38(4,5)29-16-10-12-18-31(29)40-8)20-21-28(34)22-23-33-39(6,7)30-17-11-13-19-32(30)42(33)9/h10-19,22-23,40H,20-21,24-26H2,1-9H3/b15-14+,28-22+,33-23+,41-35-.
What are the key properties of tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate has a molecular weight of 638.92 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5E)-2-[(E)-4-methyl-4-[2-(methylamino)phenyl]pent-1-enyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]imino-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 143373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).