N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide

C20H17ClN4O3S — CID 167981865

IUPACN-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(NC(=O)c3nc(Cl)cs3)c2)ccc1C
InChIInChI=1S/C20H17ClN4O3S/c1-11-6-7-13(8-16(11)22-12(2)26)18(27)23-14-4-3-5-15(9-14)24-19(28)20-25-17(21)10-29-20/h3-10H,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyBFEMNBZTHOTBJA-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.57
Rot. Bonds5

About N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide

N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide (PubChem CID 167981865) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide
PubChem CID167981865
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC NameN-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(NC(=O)c3nc(Cl)cs3)c2)ccc1C
InChIInChI=1S/C20H17ClN4O3S/c1-11-6-7-13(8-16(11)22-12(2)26)18(27)23-14-4-3-5-15(9-14)24-19(28)20-25-17(21)10-29-20/h3-10H,1-2H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyBFEMNBZTHOTBJA-UHFFFAOYSA-N
XLogP4.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide (CID 167981865) is N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide is CC(=O)Nc1cc(C(=O)Nc2cccc(NC(=O)c3nc(Cl)cs3)c2)ccc1C.
What is the InChIKey of N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide?
The InChIKey is BFEMNBZTHOTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-11-6-7-13(8-16(11)22-12(2)26)18(27)23-14-4-3-5-15(9-14)24-19(28)20-25-17(21)10-29-20/h3-10H,1-2H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide?
N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-acetamido-4-methylbenzoyl)amino]phenyl]-4-chloro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).