N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide

C33H31N3O3S — CID 3143791

IUPACN-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
SMILESCCc1sc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2cccc(C)c2)nc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C33H31N3O3S/c1-4-28-29(23-16-15-21-10-5-6-11-22(21)18-23)35-33(40-28)36-31(37)26-19-24-12-8-14-27(38-3)30(24)39-32(26)34-25-13-7-9-20(2)17-25/h7-9,12-19H,4-6,10-11H2,1-3H3,(H,35,36,37)/b34-32-
InChIKeyJERBDWVWAWOLMX-YJKCNMNRSA-N
MW549.70 g/mol
LogP7.80
Rot. Bonds6

About N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide

N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide (PubChem CID 3143791) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
PubChem CID3143791
Molecular FormulaC33H31N3O3S
Molecular Weight549.70 g/mol
Exact Mass549.21
IUPAC NameN-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
SMILESCCc1sc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2cccc(C)c2)nc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C33H31N3O3S/c1-4-28-29(23-16-15-21-10-5-6-11-22(21)18-23)35-33(40-28)36-31(37)26-19-24-12-8-14-27(38-3)30(24)39-32(26)34-25-13-7-9-20(2)17-25/h7-9,12-19H,4-6,10-11H2,1-3H3,(H,35,36,37)/b34-32-
InChIKeyJERBDWVWAWOLMX-YJKCNMNRSA-N
XLogP7.80
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-8-methoxy-2-(4-methylphenyl)iminochromene-3-carboxamide
CID 3143765
N-[5-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methoxyphenyl)iminochromene-3-carboxamide
CID 3143844
N-[5-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-8-methoxy-2-(4-methoxyphenyl)iminochromene-3-carboxamide
CID 3143827
8-methoxy-2-(3-methylphenyl)imino-N-(4-phenyl-1,3-thiazol-2-yl)chromene-3-carboxamide
CID 3993915
N-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-6-methoxy-2-(3-methoxyphenyl)iminochromene-3-carboxamide
CID 3143836
N-[4-(4-tert-butylphenyl)-5-ethyl-1,3-thiazol-2-yl]-6-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 3143800
8-methoxy-2-(4-methylphenyl)imino-N-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)chromene-3-carboxamide
CID 3144319
8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4038165
8-methoxy-2-(3-methoxyphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367581
8-methoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 4248633
8-methoxy-N-(6-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367608
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 19226508

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide?
The IUPAC name of N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide (CID 3143791) is N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide.
What is the SMILES notation for N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide?
The canonical SMILES for N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide is CCc1sc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2cccc(C)c2)nc1-c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide?
The InChIKey is JERBDWVWAWOLMX-YJKCNMNRSA-N. The full InChI is InChI=1S/C33H31N3O3S/c1-4-28-29(23-16-15-21-10-5-6-11-22(21)18-23)35-33(40-28)36-31(37)26-19-24-12-8-14-27(38-3)30(24)39-32(26)34-25-13-7-9-20(2)17-25/h7-9,12-19H,4-6,10-11H2,1-3H3,(H,35,36,37)/b34-32-.
What are the key properties of N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide?
N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide is sourced from PubChem (CID 3143791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).