2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C21H20ClN3O3S2 — CID 1238917

IUPAC2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NC[C@H]1CCCO1
InChIInChI=1S/C21H20ClN3O3S2/c22-16-6-2-1-5-15(16)20(27)24-13-7-8-17-18(10-13)30-21(25-17)29-12-19(26)23-11-14-4-3-9-28-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyKGECVSXUMCULBN-CQSZACIVSA-N
MW462.00 g/mol
LogP4.59
Rot. Bonds7

About 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 1238917) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID1238917
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NC[C@H]1CCCO1
InChIInChI=1S/C21H20ClN3O3S2/c22-16-6-2-1-5-15(16)20(27)24-13-7-8-17-18(10-13)30-21(25-17)29-12-19(26)23-11-14-4-3-9-28-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyKGECVSXUMCULBN-CQSZACIVSA-N
XLogP4.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide with MolForge

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Related Compounds

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
CID 124530116
2-chloro-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7945026
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 124530107
N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 23854682
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4612847
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 23796964
N-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 980193

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 1238917) is 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NC[C@H]1CCCO1.
What is the InChIKey of 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is KGECVSXUMCULBN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c22-16-6-2-1-5-15(16)20(27)24-13-7-8-17-18(10-13)30-21(25-17)29-12-19(26)23-11-14-4-3-9-28-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,26)(H,24,27)/t14-/m1/s1.
What are the key properties of 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 462.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 1238917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).