CID 175620321

C16H14B2ClN3O2S — CID 175620321

IUPAC—
SMILES[B]C([B])(O)CNC(=O)Nc1nc(C(C)(C#C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H14B2ClN3O2S/c1-3-15(2,10-4-6-11(19)7-5-10)12-8-25-14(21-12)22-13(23)20-9-16(17,18)24/h1,4-8,24H,9H2,2H3,(H2,20,21,22,23)
InChIKeyCUMCWRJIBXPTQS-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.84
Rot. Bonds5

About CID 175620321

CID 175620321 (PubChem CID 175620321) has the molecular formula C16H14B2ClN3O2S and a molecular weight of 369.45 g/mol.

Molecular Properties

Compound NameCID 175620321
PubChem CID175620321
Molecular FormulaC16H14B2ClN3O2S
Molecular Weight369.45 g/mol
Exact Mass369.07
IUPAC Name—
SMILES[B]C([B])(O)CNC(=O)Nc1nc(C(C)(C#C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H14B2ClN3O2S/c1-3-15(2,10-4-6-11(19)7-5-10)12-8-25-14(21-12)22-13(23)20-9-16(17,18)24/h1,4-8,24H,9H2,2H3,(H2,20,21,22,23)
InChIKeyCUMCWRJIBXPTQS-UHFFFAOYSA-N
XLogP1.84
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
CID 171407865
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 175620286
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 171407717
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
CID 171407532
1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
CID 171407570
1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619604
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
CID 171407375
1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619838
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7545675
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of CID 175620321?
The IUPAC name of CID 175620321 (CID 175620321) is not available.
What is the SMILES notation for CID 175620321?
The canonical SMILES for CID 175620321 is [B]C([B])(O)CNC(=O)Nc1nc(C(C)(C#C)c2ccc(Cl)cc2)cs1.
What is the InChIKey of CID 175620321?
The InChIKey is CUMCWRJIBXPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2ClN3O2S/c1-3-15(2,10-4-6-11(19)7-5-10)12-8-25-14(21-12)22-13(23)20-9-16(17,18)24/h1,4-8,24H,9H2,2H3,(H2,20,21,22,23).
What are the key properties of CID 175620321?
CID 175620321 has a molecular weight of 369.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175620321 is sourced from PubChem (CID 175620321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).