2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

C18H15ClFN3O2S — CID 100787515

IUPAC2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)ccc1F
InChIInChI=1S/C18H15ClFN3O2S/c1-10-8-12(3-4-13(10)20)22-16(24)6-7-21-17(25)11-2-5-14-15(9-11)26-18(19)23-14/h2-5,8-9H,6-7H2,1H3,(H,21,25)(H,22,24)
InChIKeyLDSHFLFPGAVLFY-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.16
Rot. Bonds5

About 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100787515) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100787515
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)ccc1F
InChIInChI=1S/C18H15ClFN3O2S/c1-10-8-12(3-4-13(10)20)22-16(24)6-7-21-17(25)11-2-5-14-15(9-11)26-18(19)23-14/h2-5,8-9H,6-7H2,1H3,(H,21,25)(H,22,24)
InChIKeyLDSHFLFPGAVLFY-UHFFFAOYSA-N
XLogP4.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-5-carboxamide
CID 100787512
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787501
N-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226122
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110305572
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
4-chloro-N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]benzamide
CID 7934807
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452
4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
CID 37040476
2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
3-(4-chlorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 110443255
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
CID 9153985

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (CID 100787515) is 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)ccc1F.
What is the InChIKey of 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LDSHFLFPGAVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-10-8-12(3-4-13(10)20)22-16(24)6-7-21-17(25)11-2-5-14-15(9-11)26-18(19)23-14/h2-5,8-9H,6-7H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100787515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).