2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate

C21H21ClN4O4S — CID 162044498

IUPAC2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nc2ccc(C(N)=O)cc2s1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-26(18(27)9-7-13-4-2-3-5-15(13)22)10-11-30-21(29)25-20-24-16-8-6-14(19(23)28)12-17(16)31-20/h2-6,8,12H,7,9-11H2,1H3,(H2,23,28)(H,24,25,29)
InChIKeyYXSCUGSBRKKFRH-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.69
Rot. Bonds8

About 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate (PubChem CID 162044498) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate
PubChem CID162044498
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nc2ccc(C(N)=O)cc2s1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-26(18(27)9-7-13-4-2-3-5-15(13)22)10-11-30-21(29)25-20-24-16-8-6-14(19(23)28)12-17(16)31-20/h2-6,8,12H,7,9-11H2,1H3,(H2,23,28)(H,24,25,29)
InChIKeyYXSCUGSBRKKFRH-UHFFFAOYSA-N
XLogP3.69
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
CID 147480283
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 157079959
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate
CID 153095472
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate
CID 159645428
2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
CID 87653952
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 46976240
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate (CID 162044498) is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate is CN(CCOC(=O)Nc1nc2ccc(C(N)=O)cc2s1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is YXSCUGSBRKKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-26(18(27)9-7-13-4-2-3-5-15(13)22)10-11-30-21(29)25-20-24-16-8-6-14(19(23)28)12-17(16)31-20/h2-6,8,12H,7,9-11H2,1H3,(H2,23,28)(H,24,25,29).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate?
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 460.94 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 162044498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).