(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde

C13H13N2OS+ — CID 715890

IUPAC(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde
SMILESC[C@H]1Cc2scc[n+]2-c2ccccc2N1C=O
InChIInChI=1S/C13H13N2OS/c1-10-8-13-14(6-7-17-13)11-4-2-3-5-12(11)15(10)9-16/h2-7,9-10H,8H2,1H3/q+1/t10-/m0/s1
InChIKeyKSLKVNOVBQWOTM-JTQLQIEISA-N
MW245.33 g/mol
LogP1.93
Rot. Bonds1

About (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde

(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde (PubChem CID 715890) has the molecular formula C13H13N2OS+ and a molecular weight of 245.33 g/mol. Its IUPAC name is (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde
PubChem CID715890
Molecular FormulaC13H13N2OS+
Molecular Weight245.33 g/mol
Exact Mass245.07
IUPAC Name(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde
SMILESC[C@H]1Cc2scc[n+]2-c2ccccc2N1C=O
InChIInChI=1S/C13H13N2OS/c1-10-8-13-14(6-7-17-13)11-4-2-3-5-12(11)15(10)9-16/h2-7,9-10H,8H2,1H3/q+1/t10-/m0/s1
InChIKeyKSLKVNOVBQWOTM-JTQLQIEISA-N
XLogP1.93
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 141029511
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(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
CID 849653
3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243459
2-methyl-1-thiophen-2-ylsulfonyl-2,3-dihydroindole
CID 2943362
(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236764
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 73403160
5-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243451
3-chloro-2H-1,3-benzothiazole-2-carbaldehyde
CID 87189009
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 40899873
(2R)-1-iodo-2-methyl-2,3-dihydroindole
CID 142057461
2,3-dihydroindol-1-yl-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 108991218

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde?
The IUPAC name of (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde (CID 715890) is (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde.
What is the SMILES notation for (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde?
The canonical SMILES for (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde is C[C@H]1Cc2scc[n+]2-c2ccccc2N1C=O.
What is the InChIKey of (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde?
The InChIKey is KSLKVNOVBQWOTM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N2OS/c1-10-8-13-14(6-7-17-13)11-4-2-3-5-12(11)15(10)9-16/h2-7,9-10H,8H2,1H3/q+1/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde?
(5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde has a molecular weight of 245.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4,5-dihydro-[1,3]thiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carbaldehyde is sourced from PubChem (CID 715890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).