ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate

C19H17N3O4S2 — CID 121464997

IUPACethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2sc(C3CC3)nc2c1
InChIInChI=1S/C19H17N3O4S2/c1-2-26-19(25)22-16(24)12-7-8-27-18(12)21-15(23)11-5-6-14-13(9-11)20-17(28-14)10-3-4-10/h5-10H,2-4H2,1H3,(H,21,23)(H,22,24,25)
InChIKeySRYGYSAZRXLWJI-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.37
Rot. Bonds5

About ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate (PubChem CID 121464997) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
PubChem CID121464997
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Nameethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2sc(C3CC3)nc2c1
InChIInChI=1S/C19H17N3O4S2/c1-2-26-19(25)22-16(24)12-7-8-27-18(12)21-15(23)11-5-6-14-13(9-11)20-17(28-14)10-3-4-10/h5-10H,2-4H2,1H3,(H,21,23)(H,22,24,25)
InChIKeySRYGYSAZRXLWJI-UHFFFAOYSA-N
XLogP4.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate (CID 121464997) is ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2sc(C3CC3)nc2c1.
What is the InChIKey of ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The InChIKey is SRYGYSAZRXLWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-2-26-19(25)22-16(24)12-7-8-27-18(12)21-15(23)11-5-6-14-13(9-11)20-17(28-14)10-3-4-10/h5-10H,2-4H2,1H3,(H,21,23)(H,22,24,25).
What are the key properties of ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate has a molecular weight of 415.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121464997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).