N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C17H17N3O4S2 — CID 2942858

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H17N3O4S2/c21-15(19-17-18-12-6-2-3-7-13(12)25-17)9-10-20-16(22)11-5-1-4-8-14(11)26(20,23)24/h1,4-5,8H,2-3,6-7,9-10H2,(H,18,19,21)
InChIKeyRINWCKUGYXIQEN-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.20
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 2942858) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID2942858
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H17N3O4S2/c21-15(19-17-18-12-6-2-3-7-13(12)25-17)9-10-20-16(22)11-5-1-4-8-14(11)26(20,23)24/h1,4-5,8H,2-3,6-7,9-10H2,(H,18,19,21)
InChIKeyRINWCKUGYXIQEN-UHFFFAOYSA-N
XLogP2.20
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 91638134
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
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3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 2942858) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is RINWCKUGYXIQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-15(19-17-18-12-6-2-3-7-13(12)25-17)9-10-20-16(22)11-5-1-4-8-14(11)26(20,23)24/h1,4-5,8H,2-3,6-7,9-10H2,(H,18,19,21).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 391.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 2942858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).