N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

C21H17ClN4O2S2 — CID 1144671

IUPACN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIInChI=1S/C21H17ClN4O2S2/c1-12-18(30-21(23-12)26-19(27)13-6-4-3-5-7-13)16-11-29-20(25-16)24-15-10-14(22)8-9-17(15)28-2/h3-11H,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyRDOBOPJBMQURAT-UHFFFAOYSA-N
MW456.98 g/mol
LogP6.23
Rot. Bonds6

About N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 1144671) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID1144671
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC NameN-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIInChI=1S/C21H17ClN4O2S2/c1-12-18(30-21(23-12)26-19(27)13-6-4-3-5-7-13)16-11-29-20(25-16)24-15-10-14(22)8-9-17(15)28-2/h3-11H,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyRDOBOPJBMQURAT-UHFFFAOYSA-N
XLogP6.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (CID 1144671) is N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1.
What is the InChIKey of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is RDOBOPJBMQURAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-12-18(30-21(23-12)26-19(27)13-6-4-3-5-7-13)16-11-29-20(25-16)24-15-10-14(22)8-9-17(15)28-2/h3-11H,1-2H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 456.98 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1144671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).