2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide

C18H12Cl2N4O3S — CID 27160642

IUPAC2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4O3S/c19-10-6-7-12(14(20)8-10)16(26)23-21-9-13-15(25)22-18(28)24(17(13)27)11-4-2-1-3-5-11/h1-9,13H,(H,23,26)(H,22,25,28)/b21-9-/t13-/m0/s1
InChIKeyOWYFNBTYGNEJOQ-YOZVVDKVSA-N
MW435.29 g/mol
LogP2.77
Rot. Bonds4

About 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide (PubChem CID 27160642) has the molecular formula C18H12Cl2N4O3S and a molecular weight of 435.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
PubChem CID27160642
Molecular FormulaC18H12Cl2N4O3S
Molecular Weight435.29 g/mol
Exact Mass434.00
IUPAC Name2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4O3S/c19-10-6-7-12(14(20)8-10)16(26)23-21-9-13-15(25)22-18(28)24(17(13)27)11-4-2-1-3-5-11/h1-9,13H,(H,23,26)(H,22,25,28)/b21-9-/t13-/m0/s1
InChIKeyOWYFNBTYGNEJOQ-YOZVVDKVSA-N
XLogP2.77
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide (CID 27160642) is 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide is O=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide?
The InChIKey is OWYFNBTYGNEJOQ-YOZVVDKVSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3S/c19-10-6-7-12(14(20)8-10)16(26)23-21-9-13-15(25)22-18(28)24(17(13)27)11-4-2-1-3-5-11/h1-9,13H,(H,23,26)(H,22,25,28)/b21-9-/t13-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide?
2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide has a molecular weight of 435.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 27160642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).