N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide

C17H15N3O4S2 — CID 175459001

IUPACN-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide
SMILESNC(SNC(=O)c1ccc(O)c(O)c1O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H15N3O4S2/c18-15(17-19-11(8-25-17)9-4-2-1-3-5-9)26-20-16(24)10-6-7-12(21)14(23)13(10)22/h1-8,15,21-23H,18H2,(H,20,24)
InChIKeyXABWFWHYOAHZQP-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.96
Rot. Bonds5

About N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide

N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide (PubChem CID 175459001) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide.

Molecular Properties

Compound NameN-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide
PubChem CID175459001
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC NameN-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide
SMILESNC(SNC(=O)c1ccc(O)c(O)c1O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H15N3O4S2/c18-15(17-19-11(8-25-17)9-4-2-1-3-5-9)26-20-16(24)10-6-7-12(21)14(23)13(10)22/h1-8,15,21-23H,18H2,(H,20,24)
InChIKeyXABWFWHYOAHZQP-UHFFFAOYSA-N
XLogP2.96
TPSA128.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide?
The IUPAC name of N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide (CID 175459001) is N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide.
What is the SMILES notation for N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide?
The canonical SMILES for N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide is NC(SNC(=O)c1ccc(O)c(O)c1O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide?
The InChIKey is XABWFWHYOAHZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c18-15(17-19-11(8-25-17)9-4-2-1-3-5-9)26-20-16(24)10-6-7-12(21)14(23)13(10)22/h1-8,15,21-23H,18H2,(H,20,24).
What are the key properties of N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide?
N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide has a molecular weight of 389.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-phenyl-1,3-thiazol-2-yl)methyl]sulfanyl-2,3,4-trihydroxybenzamide is sourced from PubChem (CID 175459001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).