N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide

C24H21N3O3S — CID 53091505

IUPACN-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C24H21N3O3S/c1-2-30-20-13-7-3-9-16(20)15-25-23(28)17-10-4-6-12-19(17)26-24(29)22-18-11-5-8-14-21(18)31-27-22/h3-14H,2,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyKHQNWXFMQMQZFF-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.88
Rot. Bonds7

About N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide

N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53091505) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53091505
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C24H21N3O3S/c1-2-30-20-13-7-3-9-16(20)15-25-23(28)17-10-4-6-12-19(17)26-24(29)22-18-11-5-8-14-21(18)31-27-22/h3-14H,2,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyKHQNWXFMQMQZFF-UHFFFAOYSA-N
XLogP4.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134085720
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N-(2-ethoxyphenyl)-1H-indazole-3-carboxamide
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2-ethoxy-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 46476558
N-[(2-ethoxyphenyl)methyl]-2-[(4-methylphenyl)methoxy]quinoline-4-carboxamide
CID 22578064
2-[(2-ethoxybenzoyl)amino]-N-(2-methylpropyl)benzamide
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CID 71822129

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide (CID 53091505) is N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide is CCOc1ccccc1CNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12.
What is the InChIKey of N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is KHQNWXFMQMQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-2-30-20-13-7-3-9-16(20)15-25-23(28)17-10-4-6-12-19(17)26-24(29)22-18-11-5-8-14-21(18)31-27-22/h3-14H,2,15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53091505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).