N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide

C25H27N3O2S2 — CID 137262737

IUPACN-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(NC(=O)C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C25H27N3O2S2/c1-2-17-4-3-5-19-18(13-26-21(17)19)9-20-22(29)28(24(31)32-20)27-23(30)25-10-14-6-15(11-25)8-16(7-14)12-25/h3-5,9,13-16,29H,2,6-8,10-12H2,1H3,(H,27,30)/b18-9+
InChIKeyBRXXFWUHQVRQAT-GIJQJNRQSA-N
MW465.64 g/mol
LogP6.09
Rot. Bonds4

About N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide

N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide (PubChem CID 137262737) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
PubChem CID137262737
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC NameN-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(NC(=O)C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C25H27N3O2S2/c1-2-17-4-3-5-19-18(13-26-21(17)19)9-20-22(29)28(24(31)32-20)27-23(30)25-10-14-6-15(11-25)8-16(7-14)12-25/h3-5,9,13-16,29H,2,6-8,10-12H2,1H3,(H,27,30)/b18-9+
InChIKeyBRXXFWUHQVRQAT-GIJQJNRQSA-N
XLogP6.09
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide (CID 137262737) is N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide is CCc1cccc2c1N=C/C2=C\c1sc(=S)n(NC(=O)C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide?
The InChIKey is BRXXFWUHQVRQAT-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-2-17-4-3-5-19-18(13-26-21(17)19)9-20-22(29)28(24(31)32-20)27-23(30)25-10-14-6-15(11-25)8-16(7-14)12-25/h3-5,9,13-16,29H,2,6-8,10-12H2,1H3,(H,27,30)/b18-9+.
What are the key properties of N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide?
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 137262737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).