2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C14H15ClN2O3S3 — CID 17406425

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S3/c1-8(13(18)16-10-4-5-23(19,20)7-10)21-14-17-11-6-9(15)2-3-12(11)22-14/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,18)
InChIKeyLOOCNBLWXUHUQF-UHFFFAOYSA-N
MW390.94 g/mol
LogP2.73
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 17406425) has the molecular formula C14H15ClN2O3S3 and a molecular weight of 390.94 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID17406425
Molecular FormulaC14H15ClN2O3S3
Molecular Weight390.94 g/mol
Exact Mass389.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClN2O3S3/c1-8(13(18)16-10-4-5-23(19,20)7-10)21-14-17-11-6-9(15)2-3-12(11)22-14/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,18)
InChIKeyLOOCNBLWXUHUQF-UHFFFAOYSA-N
XLogP2.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8939739
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855709

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 17406425) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Sc1nc2cc(Cl)ccc2s1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is LOOCNBLWXUHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S3/c1-8(13(18)16-10-4-5-23(19,20)7-10)21-14-17-11-6-9(15)2-3-12(11)22-14/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,18).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 390.94 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 17406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).