2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide

C22H20ClN3O3S — CID 89469810

IUPAC2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CC/C2=N\NC(=O)c1sc(-c2ccc(Cl)cc2OC)nc1C
InChIInChI=1S/C22H20ClN3O3S/c1-12-20(30-22(24-12)17-7-5-14(23)11-19(17)29-3)21(27)26-25-18-9-4-13-10-15(28-2)6-8-16(13)18/h5-8,10-11H,4,9H2,1-3H3,(H,26,27)/b25-18+
InChIKeyNPABSECECSEFRK-XIEYBQDHSA-N
MW441.94 g/mol
LogP4.87
Rot. Bonds5

About 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide

2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89469810) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID89469810
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CC/C2=N\NC(=O)c1sc(-c2ccc(Cl)cc2OC)nc1C
InChIInChI=1S/C22H20ClN3O3S/c1-12-20(30-22(24-12)17-7-5-14(23)11-19(17)29-3)21(27)26-25-18-9-4-13-10-15(28-2)6-8-16(13)18/h5-8,10-11H,4,9H2,1-3H3,(H,26,27)/b25-18+
InChIKeyNPABSECECSEFRK-XIEYBQDHSA-N
XLogP4.87
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide (CID 89469810) is 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc2c(c1)CC/C2=N\NC(=O)c1sc(-c2ccc(Cl)cc2OC)nc1C.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NPABSECECSEFRK-XIEYBQDHSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-12-20(30-22(24-12)17-7-5-14(23)11-19(17)29-3)21(27)26-25-18-9-4-13-10-15(28-2)6-8-16(13)18/h5-8,10-11H,4,9H2,1-3H3,(H,26,27)/b25-18+.
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide?
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).