(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide

C18H18N4O3S2 — CID 21179584

IUPAC(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide
SMILESO=c1[nH]c(NNS(=O)(=O)/C=C/c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H18N4O3S2/c23-16-15-13-8-4-5-9-14(13)26-17(15)20-18(19-16)21-22-27(24,25)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11,22H,4-5,8-9H2,(H2,19,20,21,23)/b11-10+
InChIKeyOGJUYVYCPJAITN-ZHACJKMWSA-N
MW402.50 g/mol
LogP2.78
Rot. Bonds5

About (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide

(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide (PubChem CID 21179584) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide.

Molecular Properties

Compound Name(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide
PubChem CID21179584
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide
SMILESO=c1[nH]c(NNS(=O)(=O)/C=C/c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H18N4O3S2/c23-16-15-13-8-4-5-9-14(13)26-17(15)20-18(19-16)21-22-27(24,25)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11,22H,4-5,8-9H2,(H2,19,20,21,23)/b11-10+
InChIKeyOGJUYVYCPJAITN-ZHACJKMWSA-N
XLogP2.78
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
10-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7826395
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
5-[2-(2-iodophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4968772
(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
CID 43842663
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
5-(2-thiophen-3-ylethenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4794572

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide?
The IUPAC name of (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide (CID 21179584) is (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide.
What is the SMILES notation for (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide?
The canonical SMILES for (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide is O=c1[nH]c(NNS(=O)(=O)/C=C/c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide?
The InChIKey is OGJUYVYCPJAITN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c23-16-15-13-8-4-5-9-14(13)26-17(15)20-18(19-16)21-22-27(24,25)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11,22H,4-5,8-9H2,(H2,19,20,21,23)/b11-10+.
What are the key properties of (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide?
(E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide has a molecular weight of 402.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-2-phenylethenesulfonohydrazide is sourced from PubChem (CID 21179584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).