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

C17H21ClN2O3S3 — CID 4041440

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nc2cc(Cl)ccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O3S3/c1-11(2)8-20(13-5-6-26(22,23)10-13)16(21)9-24-17-19-14-7-12(18)3-4-15(14)25-17/h3-4,7,11,13H,5-6,8-10H2,1-2H3
InChIKeyPESKMSBMBMVMFV-UHFFFAOYSA-N
MW433.02 g/mol
LogP3.71
Rot. Bonds6

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide (PubChem CID 4041440) has the molecular formula C17H21ClN2O3S3 and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
PubChem CID4041440
Molecular FormulaC17H21ClN2O3S3
Molecular Weight433.02 g/mol
Exact Mass432.04
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nc2cc(Cl)ccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O3S3/c1-11(2)8-20(13-5-6-26(22,23)10-13)16(21)9-24-17-19-14-7-12(18)3-4-15(14)25-17/h3-4,7,11,13H,5-6,8-10H2,1-2H3
InChIKeyPESKMSBMBMVMFV-UHFFFAOYSA-N
XLogP3.71
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41167384
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 17406425
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7906958
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 6600716
4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 9266356
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 39902798
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide (CID 4041440) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CSc1nc2cc(Cl)ccc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
The InChIKey is PESKMSBMBMVMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S3/c1-11(2)8-20(13-5-6-26(22,23)10-13)16(21)9-24-17-19-14-7-12(18)3-4-15(14)25-17/h3-4,7,11,13H,5-6,8-10H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide has a molecular weight of 433.02 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 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)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).