ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate

C16H12ClN3O4S2 — CID 86581527

IUPACethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClN3O4S2/c1-2-24-16(23)20-12(21)9-5-6-25-14(9)19-13(22)15-18-10-7-8(17)3-4-11(10)26-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyMVFJAHGLTYTLBF-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.15
Rot. Bonds4

About ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate (PubChem CID 86581527) has the molecular formula C16H12ClN3O4S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
PubChem CID86581527
Molecular FormulaC16H12ClN3O4S2
Molecular Weight409.88 g/mol
Exact Mass409.00
IUPAC Nameethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClN3O4S2/c1-2-24-16(23)20-12(21)9-5-6-25-14(9)19-13(22)15-18-10-7-8(17)3-4-11(10)26-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyMVFJAHGLTYTLBF-UHFFFAOYSA-N
XLogP4.15
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate (CID 86581527) is ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The InChIKey is MVFJAHGLTYTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S2/c1-2-24-16(23)20-12(21)9-5-6-25-14(9)19-13(22)15-18-10-7-8(17)3-4-11(10)26-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate has a molecular weight of 409.88 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 86581527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).