(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C18H13ClN4O5S — CID 135914830

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C18H13ClN4O5S/c19-11-5-6-15-21-12(7-16(24)23(15)9-11)10-28-17(25)8-20-18-13-3-1-2-4-14(13)29(26,27)22-18/h1-7,9H,8,10H2,(H,20,22)
InChIKeyBCGJILIVLABKAN-UHFFFAOYSA-N
MW432.85 g/mol
LogP1.13
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135914830) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135914830
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C18H13ClN4O5S/c19-11-5-6-15-21-12(7-16(24)23(15)9-11)10-28-17(25)8-20-18-13-3-1-2-4-14(13)29(26,27)22-18/h1-7,9H,8,10H2,(H,20,22)
InChIKeyBCGJILIVLABKAN-UHFFFAOYSA-N
XLogP1.13
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135914830) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is BCGJILIVLABKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c19-11-5-6-15-21-12(7-16(24)23(15)9-11)10-28-17(25)8-20-18-13-3-1-2-4-14(13)29(26,27)22-18/h1-7,9H,8,10H2,(H,20,22).
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 432.85 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135914830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).