4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid

C17H14FN5O4S — CID 162373388

IUPAC4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid
SMILESNC(=O)c1ccc(C(O)CSc2nnnn2-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H14FN5O4S/c18-13-7-11(5-6-12(13)16(26)27)23-17(20-21-22-23)28-8-14(24)9-1-3-10(4-2-9)15(19)25/h1-7,14,24H,8H2,(H2,19,25)(H,26,27)
InChIKeyVRODCFKVRBUWQZ-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.42
Rot. Bonds7

About 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid

4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid (PubChem CID 162373388) has the molecular formula C17H14FN5O4S and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid
PubChem CID162373388
Molecular FormulaC17H14FN5O4S
Molecular Weight403.40 g/mol
Exact Mass403.08
IUPAC Name4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid
SMILESNC(=O)c1ccc(C(O)CSc2nnnn2-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H14FN5O4S/c18-13-7-11(5-6-12(13)16(26)27)23-17(20-21-22-23)28-8-14(24)9-1-3-10(4-2-9)15(19)25/h1-7,14,24H,8H2,(H2,19,25)(H,26,27)
InChIKeyVRODCFKVRBUWQZ-UHFFFAOYSA-N
XLogP1.42
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387
4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373364
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
methyl 2-[1-(4-carbamoylphenyl)tetrazol-5-yl]sulfanylacetate
CID 726072
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 7473069
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid (CID 162373388) is 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid is NC(=O)c1ccc(C(O)CSc2nnnn2-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid?
The InChIKey is VRODCFKVRBUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4S/c18-13-7-11(5-6-12(13)16(26)27)23-17(20-21-22-23)28-8-14(24)9-1-3-10(4-2-9)15(19)25/h1-7,14,24H,8H2,(H2,19,25)(H,26,27).
What are the key properties of 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid?
4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid has a molecular weight of 403.40 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 162373388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).