[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid

C16H11ClN4O5S — CID 87557292

IUPAC[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N(C(=O)O)C(=O)O)c3)cc2s1
InChIInChI=1S/C16H11ClN4O5S/c1-7(22)19-14-20-10-3-2-8(5-12(10)27-14)9-4-11(13(17)18-6-9)21(15(23)24)16(25)26/h2-6H,1H3,(H,23,24)(H,25,26)(H,19,20,22)
InChIKeyZQUHRMNOVPDYDT-UHFFFAOYSA-N
MW406.81 g/mol
LogP4.13
Rot. Bonds3

About [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid

[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid (PubChem CID 87557292) has the molecular formula C16H11ClN4O5S and a molecular weight of 406.81 g/mol. Its IUPAC name is [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid.

Molecular Properties

Compound Name[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
PubChem CID87557292
Molecular FormulaC16H11ClN4O5S
Molecular Weight406.81 g/mol
Exact Mass406.01
IUPAC Name[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N(C(=O)O)C(=O)O)c3)cc2s1
InChIInChI=1S/C16H11ClN4O5S/c1-7(22)19-14-20-10-3-2-8(5-12(10)27-14)9-4-11(13(17)18-6-9)21(15(23)24)16(25)26/h2-6H,1H3,(H,23,24)(H,25,26)(H,19,20,22)
InChIKeyZQUHRMNOVPDYDT-UHFFFAOYSA-N
XLogP4.13
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[6-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623339
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316
N-[6-(6-ethyl-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118721835
N-[6-(6-chloro-2-methoxypyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide
CID 86240110
N-[6-[6-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 59251894
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide
CID 122185882
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 134203953
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-3-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 134203780
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid?
The IUPAC name of [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid (CID 87557292) is [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid.
What is the SMILES notation for [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid?
The canonical SMILES for [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N(C(=O)O)C(=O)O)c3)cc2s1.
What is the InChIKey of [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid?
The InChIKey is ZQUHRMNOVPDYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O5S/c1-7(22)19-14-20-10-3-2-8(5-12(10)27-14)9-4-11(13(17)18-6-9)21(15(23)24)16(25)26/h2-6H,1H3,(H,23,24)(H,25,26)(H,19,20,22).
What are the key properties of [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid?
[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid has a molecular weight of 406.81 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid is sourced from PubChem (CID 87557292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).