2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid

C11H15N5O4S3 — CID 18709184

IUPAC2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1ncc(C(=O)O)s1
InChIInChI=1S/C11H15N5O4S3/c1-23(19,20)6-4-2-3-5-16-10(13-14-15-16)22-11-12-7-8(21-11)9(17)18/h7H,2-6H2,1H3,(H,17,18)
InChIKeyKGRLXEQNRLZWNN-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.19
Rot. Bonds9

About 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid

2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 18709184) has the molecular formula C11H15N5O4S3 and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID18709184
Molecular FormulaC11H15N5O4S3
Molecular Weight377.47 g/mol
Exact Mass377.03
IUPAC Name2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1ncc(C(=O)O)s1
InChIInChI=1S/C11H15N5O4S3/c1-23(19,20)6-4-2-3-5-16-10(13-14-15-16)22-11-12-7-8(21-11)9(17)18/h7H,2-6H2,1H3,(H,17,18)
InChIKeyKGRLXEQNRLZWNN-UHFFFAOYSA-N
XLogP1.19
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18707614
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18709231
2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18707805
N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide
CID 18708083
2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709066
2-(1-benzyltetrazol-5-yl)sulfanyl-5-chloro-1,3-thiazole
CID 18707764
[1-(3-methylsulfonylpropyl)tetrazol-5-yl]methanamine
CID 62762227
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
CID 55174450
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708487

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (CID 18709184) is 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is CS(=O)(=O)CCCCCn1nnnc1Sc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGRLXEQNRLZWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S3/c1-23(19,20)6-4-2-3-5-16-10(13-14-15-16)22-11-12-7-8(21-11)9(17)18/h7H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 377.47 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18709184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).