ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate

C15H13N3O5S3 — CID 86582593

IUPACethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate
SMILESCCOS(=O)(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H13N3O5S3/c1-2-23-26(21,22)18-12(19)9-7-8-24-14(9)17-13(20)15-16-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeyFBZQTGCXPDVECU-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.62
Rot. Bonds6

About ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate

ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate (PubChem CID 86582593) has the molecular formula C15H13N3O5S3 and a molecular weight of 411.49 g/mol. Its IUPAC name is ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate.

Molecular Properties

Compound Nameethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate
PubChem CID86582593
Molecular FormulaC15H13N3O5S3
Molecular Weight411.49 g/mol
Exact Mass411.00
IUPAC Nameethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate
SMILESCCOS(=O)(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H13N3O5S3/c1-2-23-26(21,22)18-12(19)9-7-8-24-14(9)17-13(20)15-16-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeyFBZQTGCXPDVECU-UHFFFAOYSA-N
XLogP2.62
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(ethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 86582594
methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
CID 121464857
2-[ethyl(methyl)amino]ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121467082
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121464850
ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581527
ethyl N-[2-[(6-chloro-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464885
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 91814331
ethyl N-[2-[[4-(dimethylamino)-[1,3]thiazolo[4,5-c]pyridine-2-carbonyl]amino]thiophene-3-carbonyl]carbamate
CID 121464893
ethyl N-[2-[(6-methyl-[1,3]thiazolo[4,5-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121465032
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521205
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate?
The IUPAC name of ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate (CID 86582593) is ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate.
What is the SMILES notation for ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate?
The canonical SMILES for ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate is CCOS(=O)(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate?
The InChIKey is FBZQTGCXPDVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S3/c1-2-23-26(21,22)18-12(19)9-7-8-24-14(9)17-13(20)15-16-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,17,20)(H,18,19).
What are the key properties of ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate?
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate has a molecular weight of 411.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate is sourced from PubChem (CID 86582593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).