5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid

C14H9ClN4O4S — CID 155269980

IUPAC5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
SMILESN/C(=N/O)c1csc(C(=O)c2cn(C(=O)O)c3ccc(Cl)cc23)n1
InChIInChI=1S/C14H9ClN4O4S/c15-6-1-2-10-7(3-6)8(4-19(10)14(21)22)11(20)13-17-9(5-24-13)12(16)18-23/h1-5,23H,(H2,16,18)(H,21,22)
InChIKeyQIQHKQOCWDUQDA-UHFFFAOYSA-N
MW364.77 g/mol
LogP2.60
Rot. Bonds3

About 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid

5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (PubChem CID 155269980) has the molecular formula C14H9ClN4O4S and a molecular weight of 364.77 g/mol. Its IUPAC name is 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
PubChem CID155269980
Molecular FormulaC14H9ClN4O4S
Molecular Weight364.77 g/mol
Exact Mass364.00
IUPAC Name5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
SMILESN/C(=N/O)c1csc(C(=O)c2cn(C(=O)O)c3ccc(Cl)cc23)n1
InChIInChI=1S/C14H9ClN4O4S/c15-6-1-2-10-7(3-6)8(4-19(10)14(21)22)11(20)13-17-9(5-24-13)12(16)18-23/h1-5,23H,(H2,16,18)(H,21,22)
InChIKeyQIQHKQOCWDUQDA-UHFFFAOYSA-N
XLogP2.60
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
CID 175836981
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
CID 155664074
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 168886969
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 151393324
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 116585193
7-chloro-N'-hydroxyimidazo[1,2-a]pyridine-2-carboximidamide
CID 83885243
4-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
CID 59786529

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The IUPAC name of 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (CID 155269980) is 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The canonical SMILES for 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is N/C(=N/O)c1csc(C(=O)c2cn(C(=O)O)c3ccc(Cl)cc23)n1.
What is the InChIKey of 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The InChIKey is QIQHKQOCWDUQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4S/c15-6-1-2-10-7(3-6)8(4-19(10)14(21)22)11(20)13-17-9(5-24-13)12(16)18-23/h1-5,23H,(H2,16,18)(H,21,22).
What are the key properties of 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid has a molecular weight of 364.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is sourced from PubChem (CID 155269980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).