2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid

C22H15ClFN3O7S2 — CID 175806517

IUPAC2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid
SMILESCOc1cc(F)c(NC(=O)NOC(=O)c2sccc2C(=O)O)cc1OCc1c(Cl)ccc2scnc12
InChIInChI=1S/C22H15ClFN3O7S2/c1-32-15-6-13(24)14(26-22(31)27-34-21(30)19-10(20(28)29)4-5-35-19)7-16(15)33-8-11-12(23)2-3-17-18(11)25-9-36-17/h2-7,9H,8H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyFRLWDBYBLBYUHN-UHFFFAOYSA-N
MW551.96 g/mol
LogP5.33
Rot. Bonds7

About 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid

2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid (PubChem CID 175806517) has the molecular formula C22H15ClFN3O7S2 and a molecular weight of 551.96 g/mol. Its IUPAC name is 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid
PubChem CID175806517
Molecular FormulaC22H15ClFN3O7S2
Molecular Weight551.96 g/mol
Exact Mass551.00
IUPAC Name2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid
SMILESCOc1cc(F)c(NC(=O)NOC(=O)c2sccc2C(=O)O)cc1OCc1c(Cl)ccc2scnc12
InChIInChI=1S/C22H15ClFN3O7S2/c1-32-15-6-13(24)14(26-22(31)27-34-21(30)19-10(20(28)29)4-5-35-19)7-16(15)33-8-11-12(23)2-3-17-18(11)25-9-36-17/h2-7,9H,8H2,1H3,(H,28,29)(H2,26,27,31)
InChIKeyFRLWDBYBLBYUHN-UHFFFAOYSA-N
XLogP5.33
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.96
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]thiophene-3-carboxylic acid
CID 15056653
dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065889
diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
CID 166066032
N-(2-fluoro-4,5-dimethoxyphenyl)-2-methoxy-2-phenylacetamide
CID 56782949
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)acetamide
CID 119320405
dimethyl 4-[[2-fluoro-4-methoxy-5-[(2-methylquinolin-8-yl)methoxy]phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065877
4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid
CID 68514748
2-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)-5-phenylbenzamide
CID 99087184
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 102854176
2-[(4-chloro-2-fluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113787
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid (CID 175806517) is 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid is COc1cc(F)c(NC(=O)NOC(=O)c2sccc2C(=O)O)cc1OCc1c(Cl)ccc2scnc12.
What is the InChIKey of 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid?
The InChIKey is FRLWDBYBLBYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O7S2/c1-32-15-6-13(24)14(26-22(31)27-34-21(30)19-10(20(28)29)4-5-35-19)7-16(15)33-8-11-12(23)2-3-17-18(11)25-9-36-17/h2-7,9H,8H2,1H3,(H,28,29)(H2,26,27,31).
What are the key properties of 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid?
2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid has a molecular weight of 551.96 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid is sourced from PubChem (CID 175806517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).