2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid

C15H11ClN2O4S — CID 100787869

IUPAC2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccco1)C(=O)c1ccc2sc(Cl)nc2c1
InChIInChI=1S/C15H11ClN2O4S/c16-15-17-11-6-9(3-4-12(11)23-15)14(21)18(8-13(19)20)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,19,20)
InChIKeyZLDCMJCDCQITNY-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.27
Rot. Bonds5

About 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid

2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid (PubChem CID 100787869) has the molecular formula C15H11ClN2O4S and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
PubChem CID100787869
Molecular FormulaC15H11ClN2O4S
Molecular Weight350.78 g/mol
Exact Mass350.01
IUPAC Name2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccco1)C(=O)c1ccc2sc(Cl)nc2c1
InChIInChI=1S/C15H11ClN2O4S/c16-15-17-11-6-9(3-4-12(11)23-15)14(21)18(8-13(19)20)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,19,20)
InChIKeyZLDCMJCDCQITNY-UHFFFAOYSA-N
XLogP3.27
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-1,3-benzothiazole-6-carbonyl)-(furan-2-ylmethyl)amino]acetic acid
CID 100787872
2-chloro-N-(furan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 100786923
2-amino-N-ethyl-N-(furan-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 65349536
N-benzyl-3-chloro-N-(furan-2-ylmethyl)benzamide
CID 772869
2-chloro-N,N-bis(furan-2-ylmethyl)furan-3-carboxamide
CID 106686174
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 18121711
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 1060749
6-chloro-N-ethyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 60738011
3,4-dichloro-N-(furan-2-ylmethyl)-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3663549
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
3,5-dichloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 24529398

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid (CID 100787869) is 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccco1)C(=O)c1ccc2sc(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid?
The InChIKey is ZLDCMJCDCQITNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4S/c16-15-17-11-6-9(3-4-12(11)23-15)14(21)18(8-13(19)20)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,19,20).
What are the key properties of 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid?
2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid has a molecular weight of 350.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-benzothiazole-5-carbonyl)-(furan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 100787869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).