ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate

C18H16ClN3O3S — CID 121080688

IUPACethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)NCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-2-25-16(23)12-5-8-14-15(9-12)26-18(21-14)22-17(24)20-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H2,20,21,22,24)
InChIKeyMYIAIOSWCYDIGB-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.45
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 121080688) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID121080688
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Nameethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)NCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-2-25-16(23)12-5-8-14-15(9-12)26-18(21-14)22-17(24)20-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H2,20,21,22,24)
InChIKeyMYIAIOSWCYDIGB-UHFFFAOYSA-N
XLogP4.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634420
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate (CID 121080688) is ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)NCc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MYIAIOSWCYDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-2-25-16(23)12-5-8-14-15(9-12)26-18(21-14)22-17(24)20-10-11-3-6-13(19)7-4-11/h3-9H,2,10H2,1H3,(H2,20,21,22,24).
What are the key properties of ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121080688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).