(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C17H14ClN3O2S2 — CID 2559767

IUPAC(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O2S2/c18-10-5-6-11-14(9-10)25-17(19-11)20-15(22)12-3-1-7-21(12)16(23)13-4-2-8-24-13/h2,4-6,8-9,12H,1,3,7H2,(H,19,20,22)/t12-/m0/s1
InChIKeyOYPCVXOOJYYCLN-LBPRGKRZSA-N
MW391.91 g/mol
LogP4.25
Rot. Bonds3

About (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2559767) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2559767
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Name(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O2S2/c18-10-5-6-11-14(9-10)25-17(19-11)20-15(22)12-3-1-7-21(12)16(23)13-4-2-8-24-13/h2,4-6,8-9,12H,1,3,7H2,(H,19,20,22)/t12-/m0/s1
InChIKeyOYPCVXOOJYYCLN-LBPRGKRZSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2559767) is (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is OYPCVXOOJYYCLN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c18-10-5-6-11-14(9-10)25-17(19-11)20-15(22)12-3-1-7-21(12)16(23)13-4-2-8-24-13/h2,4-6,8-9,12H,1,3,7H2,(H,19,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 391.91 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2559767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).