tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate

C22H31ClN4O3S — CID 25171868

IUPACtert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
SMILESCCCCn1c(C)c(C)s/c1=N\C(=N/NC(=O)OC(C)(C)C)c1cc(Cl)ccc1OC
InChIInChI=1S/C22H31ClN4O3S/c1-8-9-12-27-14(2)15(3)31-20(27)24-19(25-26-21(28)30-22(4,5)6)17-13-16(23)10-11-18(17)29-7/h10-11,13H,8-9,12H2,1-7H3,(H,26,28)/b24-20-,25-19-
InChIKeyZJDPNQRZZSXBJI-AZWNULDESA-N
MW467.04 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate

tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate (PubChem CID 25171868) has the molecular formula C22H31ClN4O3S and a molecular weight of 467.04 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
PubChem CID25171868
Molecular FormulaC22H31ClN4O3S
Molecular Weight467.04 g/mol
Exact Mass466.18
IUPAC Nametert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
SMILESCCCCn1c(C)c(C)s/c1=N\C(=N/NC(=O)OC(C)(C)C)c1cc(Cl)ccc1OC
InChIInChI=1S/C22H31ClN4O3S/c1-8-9-12-27-14(2)15(3)31-20(27)24-19(25-26-21(28)30-22(4,5)6)17-13-16(23)10-11-18(17)29-7/h10-11,13H,8-9,12H2,1-7H3,(H,26,28)/b24-20-,25-19-
InChIKeyZJDPNQRZZSXBJI-AZWNULDESA-N
XLogP5.42
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
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CID 87179548
tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
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2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 2481720
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
CID 69321449
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CID 67280856
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
5-chloro-N-(heptylideneamino)-2-methoxybenzamide
CID 4192386
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
1-(5-chloro-2-methoxyphenyl)hexan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate (CID 25171868) is tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate is CCCCn1c(C)c(C)s/c1=N\C(=N/NC(=O)OC(C)(C)C)c1cc(Cl)ccc1OC.
What is the InChIKey of tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate?
The InChIKey is ZJDPNQRZZSXBJI-AZWNULDESA-N. The full InChI is InChI=1S/C22H31ClN4O3S/c1-8-9-12-27-14(2)15(3)31-20(27)24-19(25-26-21(28)30-22(4,5)6)17-13-16(23)10-11-18(17)29-7/h10-11,13H,8-9,12H2,1-7H3,(H,26,28)/b24-20-,25-19-.
What are the key properties of tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate?
tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate has a molecular weight of 467.04 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate is sourced from PubChem (CID 25171868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).