ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

C18H20N6O2S2 — CID 135618342

IUPACethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H20N6O2S2/c1-4-26-18(25)21-17-13(10(3)24-28-17)9(2)22-23-15-14-11-6-5-7-12(11)27-16(14)20-8-19-15/h8H,4-7H2,1-3H3,(H,21,25)(H,19,20,23)/b22-9+
InChIKeyVEIMREOQGSJILV-LSFURLLWSA-N
MW416.53 g/mol
LogP4.35
Rot. Bonds5

About ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (PubChem CID 135618342) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
PubChem CID135618342
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H20N6O2S2/c1-4-26-18(25)21-17-13(10(3)24-28-17)9(2)22-23-15-14-11-6-5-7-12(11)27-16(14)20-8-19-15/h8H,4-7H2,1-3H3,(H,21,25)(H,19,20,23)/b22-9+
InChIKeyVEIMREOQGSJILV-LSFURLLWSA-N
XLogP4.35
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate with MolForge

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Related Compounds

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409429
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409370
N-[(Z)-1-(furan-2-yl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409427
ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618374
N-[1-(4-nitrophenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3091800
ethyl 4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 133407095
ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618313
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
CID 135571785
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409386
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409316
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (CID 135618342) is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/Nc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The InChIKey is VEIMREOQGSJILV-LSFURLLWSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-4-26-18(25)21-17-13(10(3)24-28-17)9(2)22-23-15-14-11-6-5-7-12(11)27-16(14)20-8-19-15/h8H,4-7H2,1-3H3,(H,21,25)(H,19,20,23)/b22-9+.
What are the key properties of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate has a molecular weight of 416.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135618342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).