(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one

C17H21N3OS — CID 146028411

IUPAC(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one
SMILESCc1cc2c(cc1C)/C(=N/N=C1\NC(=O)CCS1)CCCC2
InChIInChI=1S/C17H21N3OS/c1-11-9-13-5-3-4-6-15(14(13)10-12(11)2)19-20-17-18-16(21)7-8-22-17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/b19-15+
InChIKeyNBYCJSVYWDXRBS-XDJHFCHBSA-N
MW315.44 g/mol
LogP3.34
Rot. Bonds1

About (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one

(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 146028411) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one
PubChem CID146028411
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one
SMILESCc1cc2c(cc1C)/C(=N/N=C1\NC(=O)CCS1)CCCC2
InChIInChI=1S/C17H21N3OS/c1-11-9-13-5-3-4-6-15(14(13)10-12(11)2)19-20-17-18-16(21)7-8-22-17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/b19-15+
InChIKeyNBYCJSVYWDXRBS-XDJHFCHBSA-N
XLogP3.34
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one with MolForge

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Related Compounds

(2E)-2-(3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135601079
(6Z)-6-hydroxyimino-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 125494518
9-hydroxyimino-1,3,4,6,7,8-hexahydrobenzo[g]quinolin-2-one
CID 71336504
5-methyl-3,7-dihydro-2H-thieno[2,3-b]pyridin-6-one
CID 14198229
7,8-difluoro-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 166091425
(2E)-2-[(E)-(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135666878
(2Z)-2-[(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135892890
(5S)-2-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135878056
N-(6-methoxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 173464741
3-methyl-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
CID 146432464
7-chloro-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 55297419
8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 114827337

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one?
The IUPAC name of (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one (CID 146028411) is (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one.
What is the SMILES notation for (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one?
The canonical SMILES for (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one is Cc1cc2c(cc1C)/C(=N/N=C1\NC(=O)CCS1)CCCC2.
What is the InChIKey of (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one?
The InChIKey is NBYCJSVYWDXRBS-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-9-13-5-3-4-6-15(14(13)10-12(11)2)19-20-17-18-16(21)7-8-22-17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/b19-15+.
What are the key properties of (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one?
(2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 315.44 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(2,3-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 146028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).