2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

C16H14ClN5O4S — CID 178165943

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
SMILESCc1ncsc1[C@H](O)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C16H14ClN5O4S/c1-8-14(27-7-19-8)12(23)5-18-15(25)10-4-9(2-3-11(10)17)22-16(26)21-13(24)6-20-22/h2-4,6-7,12,23H,5H2,1H3,(H,18,25)(H,21,24,26)/t12-/m1/s1
InChIKeyAWOYWZZBHNURTM-GFCCVEGCSA-N
MW407.84 g/mol
LogP0.80
Rot. Bonds5

About 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (PubChem CID 178165943) has the molecular formula C16H14ClN5O4S and a molecular weight of 407.84 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
PubChem CID178165943
Molecular FormulaC16H14ClN5O4S
Molecular Weight407.84 g/mol
Exact Mass407.05
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
SMILESCc1ncsc1[C@H](O)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C16H14ClN5O4S/c1-8-14(27-7-19-8)12(23)5-18-15(25)10-4-9(2-3-11(10)17)22-16(26)21-13(24)6-20-22/h2-4,6-7,12,23H,5H2,1H3,(H,18,25)(H,21,24,26)/t12-/m1/s1
InChIKeyAWOYWZZBHNURTM-GFCCVEGCSA-N
XLogP0.80
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (CID 178165943) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is Cc1ncsc1[C@H](O)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The InChIKey is AWOYWZZBHNURTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14ClN5O4S/c1-8-14(27-7-19-8)12(23)5-18-15(25)10-4-9(2-3-11(10)17)22-16(26)21-13(24)6-20-22/h2-4,6-7,12,23H,5H2,1H3,(H,18,25)(H,21,24,26)/t12-/m1/s1.
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide has a molecular weight of 407.84 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(2R)-2-hydroxy-2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 178165943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).