2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid

C12H10N2O3S2 — CID 962641

IUPAC2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid
SMILESCc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12
InChIInChI=1S/C12H10N2O3S2/c1-5-6(2)19-11-9(5)10(17)13-12-14(11)7(4-18-12)3-8(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyOOALZYFFCGEVRF-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.21
Rot. Bonds2

About 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid

2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid (PubChem CID 962641) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid
PubChem CID962641
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid
SMILESCc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12
InChIInChI=1S/C12H10N2O3S2/c1-5-6(2)19-11-9(5)10(17)13-12-14(11)7(4-18-12)3-8(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyOOALZYFFCGEVRF-UHFFFAOYSA-N
XLogP2.21
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid with MolForge

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Related Compounds

ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
CID 694417
2-[6-chloro-5-oxo-7-(2-pyridin-4-ylethenyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 54152380
2-(3-propan-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)acetic acid
CID 82062252
2-(4-methoxy-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaen-11-yl)acetic acid
CID 79371620
2-[6-(5-ethylthiophen-2-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid
CID 61334961
4-(6-ethyl-5-methylimidazo[2,1-b][1,3]thiazol-3-yl)butanoic acid
CID 80661514
4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one
CID 2927181
4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 686565
(12S)-12-(iodomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 1157124
12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 3376356
4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 6737895
CID 131842856
CID 131842856

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid?
The IUPAC name of 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid (CID 962641) is 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid.
What is the SMILES notation for 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid?
The canonical SMILES for 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid is Cc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12.
What is the InChIKey of 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid?
The InChIKey is OOALZYFFCGEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-5-6(2)19-11-9(5)10(17)13-12-14(11)7(4-18-12)3-8(15)16/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid?
2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid has a molecular weight of 294.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid is sourced from PubChem (CID 962641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).