N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide

C16H12ClN3O3S2 — CID 135400723

IUPACN-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide
SMILESO=C(NC(=NO)c1cccc(OCc2cnc(Cl)s2)c1)c1cccs1
InChIInChI=1S/C16H12ClN3O3S2/c17-16-18-8-12(25-16)9-23-11-4-1-3-10(7-11)14(20-22)19-15(21)13-5-2-6-24-13/h1-8,22H,9H2,(H,19,20,21)
InChIKeyZFKTVJJJSNKSSA-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.00
Rot. Bonds5

About N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide

N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide (PubChem CID 135400723) has the molecular formula C16H12ClN3O3S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide
PubChem CID135400723
Molecular FormulaC16H12ClN3O3S2
Molecular Weight393.88 g/mol
Exact Mass393.00
IUPAC NameN-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide
SMILESO=C(NC(=NO)c1cccc(OCc2cnc(Cl)s2)c1)c1cccs1
InChIInChI=1S/C16H12ClN3O3S2/c17-16-18-8-12(25-16)9-23-11-4-1-3-10(7-11)14(20-22)19-15(21)13-5-2-6-24-13/h1-8,22H,9H2,(H,19,20,21)
InChIKeyZFKTVJJJSNKSSA-UHFFFAOYSA-N
XLogP4.00
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
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

methyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-2-methylpropanoate
CID 167986591
2-chloro-5-[(3-methoxyphenoxy)methyl]-1,3-thiazole
CID 79764226
2-chloro-5-[(3-methylphenoxy)methyl]-1,3-thiazole;ethane
CID 145486679
N-(5-chloro-2-hydroxyphenyl)-3-(thiophen-2-ylmethoxy)benzamide
CID 56581143
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
N-[3-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]thiophene-2-carboxamide
CID 31521005
[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 34806518
5-[(3-iodophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380041
N'-[3-(trifluoromethoxy)benzoyl]thiophene-2-carbohydrazide
CID 25225801
(2-chloro-1,3-thiazol-5-yl)methyl 3-methylbenzoate
CID 1479747
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537
N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide
CID 135427816

Frequently Asked Questions

What is the IUPAC name of N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide (CID 135400723) is N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide is O=C(NC(=NO)c1cccc(OCc2cnc(Cl)s2)c1)c1cccs1.
What is the InChIKey of N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide?
The InChIKey is ZFKTVJJJSNKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S2/c17-16-18-8-12(25-16)9-23-11-4-1-3-10(7-11)14(20-22)19-15(21)13-5-2-6-24-13/h1-8,22H,9H2,(H,19,20,21).
What are the key properties of N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide?
N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 135400723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).